ethyl (E)-2,3-diphenyl-3-phenylsulfanylprop-2-enoate

C23H20O2S — CID 101457721

IUPACethyl (E)-2,3-diphenyl-3-phenylsulfanylprop-2-enoate
SMILESCCOC(=O)/C(=C(/Sc1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H20O2S/c1-2-25-23(24)21(18-12-6-3-7-13-18)22(19-14-8-4-9-15-19)26-20-16-10-5-11-17-20/h3-17H,2H2,1H3/b22-21+
InChIKeySYYVSRUCZHDKKB-QURGRASLSA-N
MW360.48 g/mol
LogP5.91
Rot. Bonds6

About ethyl (E)-2,3-diphenyl-3-phenylsulfanylprop-2-enoate

ethyl (E)-2,3-diphenyl-3-phenylsulfanylprop-2-enoate (PubChem CID 101457721) has the molecular formula C23H20O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is ethyl (E)-2,3-diphenyl-3-phenylsulfanylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2,3-diphenyl-3-phenylsulfanylprop-2-enoate
PubChem CID101457721
Molecular FormulaC23H20O2S
Molecular Weight360.48 g/mol
Exact Mass360.12
IUPAC Nameethyl (E)-2,3-diphenyl-3-phenylsulfanylprop-2-enoate
SMILESCCOC(=O)/C(=C(/Sc1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H20O2S/c1-2-25-23(24)21(18-12-6-3-7-13-18)22(19-14-8-4-9-15-19)26-20-16-10-5-11-17-20/h3-17H,2H2,1H3/b22-21+
InChIKeySYYVSRUCZHDKKB-QURGRASLSA-N
XLogP5.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.48
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2,3-diphenyl-3-phenylsulfanylprop-2-enoate?
The IUPAC name of ethyl (E)-2,3-diphenyl-3-phenylsulfanylprop-2-enoate (CID 101457721) is ethyl (E)-2,3-diphenyl-3-phenylsulfanylprop-2-enoate.
What is the SMILES notation for ethyl (E)-2,3-diphenyl-3-phenylsulfanylprop-2-enoate?
The canonical SMILES for ethyl (E)-2,3-diphenyl-3-phenylsulfanylprop-2-enoate is CCOC(=O)/C(=C(/Sc1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (E)-2,3-diphenyl-3-phenylsulfanylprop-2-enoate?
The InChIKey is SYYVSRUCZHDKKB-QURGRASLSA-N. The full InChI is InChI=1S/C23H20O2S/c1-2-25-23(24)21(18-12-6-3-7-13-18)22(19-14-8-4-9-15-19)26-20-16-10-5-11-17-20/h3-17H,2H2,1H3/b22-21+.
What are the key properties of ethyl (E)-2,3-diphenyl-3-phenylsulfanylprop-2-enoate?
ethyl (E)-2,3-diphenyl-3-phenylsulfanylprop-2-enoate has a molecular weight of 360.48 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2,3-diphenyl-3-phenylsulfanylprop-2-enoate is sourced from PubChem (CID 101457721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).